4-cyclopropyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one

C13H15N3O2S2 — CID 40749397

IUPAC4-cyclopropyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCc1ccc(C(=O)CSc2n[nH]c(=O)n2C2CC2)s1
InChIInChI=1S/C13H15N3O2S2/c1-2-9-5-6-11(20-9)10(17)7-19-13-15-14-12(18)16(13)8-3-4-8/h5-6,8H,2-4,7H2,1H3,(H,14,18)
InChIKeyPXJPLVBZQUGOKL-UHFFFAOYSA-N
MW309.42 g/mol
LogP2.51
Rot. Bonds6

About 4-cyclopropyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 40749397) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 4-cyclopropyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID40749397
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name4-cyclopropyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCc1ccc(C(=O)CSc2n[nH]c(=O)n2C2CC2)s1
InChIInChI=1S/C13H15N3O2S2/c1-2-9-5-6-11(20-9)10(17)7-19-13-15-14-12(18)16(13)8-3-4-8/h5-6,8H,2-4,7H2,1H3,(H,14,18)
InChIKeyPXJPLVBZQUGOKL-UHFFFAOYSA-N
XLogP2.51
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-cyclopropyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 60659668
4-ethyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 55023861
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-ethylthiophen-2-yl)ethanone
CID 8963155
4-cyclopropyl-3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 9347226
5-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methyl-3H-indol-2-one
CID 8889956
4-cyclopropyl-3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 18202104
3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 115648676
4-cyclopropyl-3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 9346955
methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 2417313
3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51196256
2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
CID 62884686
4-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 2814158

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 40749397) is 4-cyclopropyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is CCc1ccc(C(=O)CSc2n[nH]c(=O)n2C2CC2)s1.
What is the InChIKey of 4-cyclopropyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is PXJPLVBZQUGOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-2-9-5-6-11(20-9)10(17)7-19-13-15-14-12(18)16(13)8-3-4-8/h5-6,8H,2-4,7H2,1H3,(H,14,18).
What are the key properties of 4-cyclopropyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 309.42 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 40749397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).